N-[(3,4,5-trimethoxyphenyl)methyl]cyclopentanamine hydrochloride

• ChemBase ID: 11274
• Molecular Formular: C15H24ClNO3
• Molecular Mass: 301.80896
• Monoisotopic Mass: 301.14447131
• SMILES: c1(c(cc(cc1OC)CNC1CCCC1)OC)OC.Cl
• Canonical SMILES: COc1cc(CNC2CCCC2)cc(c1OC)OC.Cl
• InChI: InChI=1S/C15H23NO3.ClH/c1-17-13-8-11(9-14(18-2)15(13)19-3)10-16-12-6-4-5-7-12;/h8-9,12,16H,4-7,10H2,1-3H3;1H
• InChIKey: BDQVACIPSUPLBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3,4,5-trimethoxyphenyl)methyl]cyclopentanamine hydrochloride
• IUPAC Traditional name: N-[(3,4,5-trimethoxyphenyl)methyl]cyclopentanamine hydrochloride
• Synonyms: Cyclopentyl-(3,4,5-trimethoxy-benzyl)-amine hydrochloride

Database IDs

• CAS Number: 1052525-88-8
• MDL Number: MFCD06800495
• PubChem SID: 160974581
• PubChem CID: 6602531

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.7790988
• LogD (pH = 7.4): 0.19518615
• Log P: 2.4132826
• Molar Refractivity: 75.1088 cm^3
• Polarizability: 29.725376 Å^3
• Polar Surface Area: 39.72 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false